1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid

C26H31NO3 — CID 25030434

IUPAC1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C26H31NO3/c1-2-3-4-5-6-10-17-27-19-23(18-25(27)26(28)29)22-13-15-24(16-14-22)30-20-21-11-8-7-9-12-21/h7-9,11-16,18-19H,2-6,10,17,20H2,1H3,(H,28,29)
InChIKeyYYHGBJHSHWTZMB-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.79
Rot. Bonds12

About 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid

1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 25030434) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID25030434
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C26H31NO3/c1-2-3-4-5-6-10-17-27-19-23(18-25(27)26(28)29)22-13-15-24(16-14-22)30-20-21-11-8-7-9-12-21/h7-9,11-16,18-19H,2-6,10,17,20H2,1H3,(H,28,29)
InChIKeyYYHGBJHSHWTZMB-UHFFFAOYSA-N
XLogP6.79
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030436
methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 174538245
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
1-[(3-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030200
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
phenoxymethylbenzene;tetradecane
CID 175006528
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
CID 141148579

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid (CID 25030434) is 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid is CCCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is YYHGBJHSHWTZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-3-4-5-6-10-17-27-19-23(18-25(27)26(28)29)22-13-15-24(16-14-22)30-20-21-11-8-7-9-12-21/h7-9,11-16,18-19H,2-6,10,17,20H2,1H3,(H,28,29).
What are the key properties of 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 25030434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).